MassBank Record: CB000066



 Komarovicine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000066
RECORD_TITLE: Komarovicine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Komarovicine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H17N3 CH$EXACT_MASS: 299.37859000000003 CH$SMILES: c1cnc2c(C3NCCc4c3[nH]c3ccccc43)cccc2c1 CH$IUPAC: InChI=1S/C20H17N3/c1-2-9-17-14(7-1)15-10-12-22-19(20(15)23-17)16-8-3-5-13-6-4-11-21-18(13)16/h1-9,11,19,22-23H,10,12H2 CH$LINK: CAS 85403-71-0 CH$LINK: INCHIKEY MFLKAHOBCOBBJX-UHFFFAOYSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uka-0194000000-2f6c95745717c2bf5559 PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 101.3000 440243.8125 185 101.4000 150620.0469 62 118.8000 165649.3438 69 118.9000 276060.3438 115 119.0000 368007.4688 154 119.1000 367044.8750 154 119.2000 273588.2188 114 119.3000 203955.1094 85 119.4000 62763.8125 25 143.5000 53094.4141 21 143.6000 94200.4688 38 143.7000 122749.3828 50 143.8000 160158.2813 66 143.9000 138434.8750 57 144.0000 165364.9063 69 144.1000 145413.4844 60 144.2000 155367.3438 64 144.3000 121655.5547 50 144.4000 112904.9453 46 156.5000 81074.5469 33 156.6000 156964.3125 65 156.7000 263043.8438 110 156.8000 323663.7813 136 156.9000 238673.3125 100 157.0000 241429.7031 101 157.1000 205858.4219 86 157.2000 228128.7813 95 157.3000 318063.3438 133 157.4000 142110.1406 59 157.5000 64032.6992 26 157.9000 74380.3203 30 158.0000 67357.9219 27 158.1000 53006.9063 21 255.4000 152742.1563 63 255.5000 338364.7813 142 255.6000 499485.6875 210 255.7000 597798.9375 252 255.8000 665725.6250 280 255.9000 621666.3125 262 256.0000 581172.7500 245 256.1000 609480.8750 257 256.2000 588457.6250 248 256.3000 550436.2500 232 256.4000 386296.3438 162 256.5000 212049.5156 88 256.6000 190872.9688 79 256.7000 210890.0625 88 256.8000 143882.1563 59 256.9000 154120.3750 64 257.0000 191135.5313 79 257.1000 167793.2188 70 257.2000 189560.4063 79 257.3000 160048.9375 66 257.4000 161580.2969 67 257.5000 88687.5859 36 268.6000 62501.3398 25 268.7000 92669.1172 38 268.8000 91050.2656 37 268.9000 98050.7500 40 269.0000 70770.6875 28 269.1000 83480.9609 34 269.2000 68298.6328 27 269.3000 61538.7656 25 269.4000 85231.0859 35 270.4000 164686.7656 68 270.5000 707838.0625 298 270.6000 1443984.3750 610 270.7000 1863248.6250 788 270.8000 2019403.7500 854 270.9000 2341470.2500 990 271.0000 2272318.7500 961 271.1000 2037276.6250 861 271.2000 2050643.5000 867 271.3000 1796065.7500 759 271.4000 1750584.2500 740 271.5000 684955.2500 289 271.6000 559514.9375 235 271.7000 491325.7500 207 271.8000 490910.0313 206 271.9000 565268.5625 238 272.0000 524271.7500 221 272.1000 549604.8750 231 272.2000 667519.6250 281 272.3000 496116.6563 209 272.4000 432980.9063 182 272.5000 198857.9531 83 272.6000 67051.6641 27 272.7000 60707.4688 24 272.8000 82780.9063 34 272.9000 73089.6016 29 273.0000 55719.5977 22 273.3000 59307.3594 24 299.4000 81708.9531 33 299.5000 601080.3750 253 299.6000 1345080.5000 568 299.7000 1966331.1250 831 299.8000 2305417.2500 975 299.9000 2202400.7500 931 300.0000 2361377.7500 999 300.1000 2207148.0000 933 300.2000 2244250.7500 949 300.3000 2041236.1250 863 300.4000 1835028.0000 776 300.5000 865480.6875 365 300.6000 586707.4375 247 300.7000 609699.8750 257 300.8000 747412.7500 315 300.9000 711557.0625 300 301.0000 612456.1875 258 301.1000 692108.8750 292 301.2000 890638.6250 376 301.3000 582550.9375 245 301.4000 446675.5938 188 301.5000 258930.9688 108 301.6000 101179.0938 41 301.7000 98291.3828 40 301.8000 54472.6445 22 301.9000 64798.3750 26 302.0000 87637.5156 36 302.1000 55872.7422 22 302.2000 70945.6953 29 302.3000 59329.2305 24 302.4000 66854.7813 27 340.7000 68801.7891 28 340.8000 74839.7266 30 340.9000 53510.0742 21 //